<div dir="ltr">Ok. Thank you very much. I think i understand it now. <br></div><div class="gmail_extra"><br><div class="gmail_quote">On Thu, Apr 2, 2015 at 3:14 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class=""><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
It is the structure i would like to simulate and is it possible to do with Wien2k?<br>
or i can just simulate 1 thin slab with vacuum?<br>
</blockquote>
<br></span>
Did you look at this structure ? Do you think it makes sense ? Do you think one<br>
can prepare experimentally a system of 5 slabs of 3 or 4 atomic layers, separated by some small vacuum ?<br>
<br>
In addition, you just repeated this thin slab 5 times, so there is no new information<br>
as compared to a single slab.<br>
Much more sense would be to make the slab thicker (more atomic layers and only have<br>
one vacuum).<br>
<br>
And yes, you can simulate it by making the atoms in the 5 slabs inequivalent (label them<br>
with 1,2,3...), but your question is something like "can I go on my hands instead on my feet<br>
from A to B". Yes you can, when your efforts are large enough ....<span class=""><br>
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
And i ran x lapw1-band -p to plot band structure of 2x2x2 supercell<br>
but it is taking long time, it is been a week since i started it. Is it usually like this?<br>
</blockquote>
<br></span>
This is again a question I do not understand. You should have done an scf calculation<br>
first. From the info in case.dayfile you should know very well how long the lapw1 step<br>
took and you should know how many k-points you had.<br>
Now check your case.klist_band file for the number of k-points and then you should know<br>
how long such a calculation would last. We don't have this information, but yes:<br>
<br>
if one scf cycle with only 1 k-point took 12 h, a bandstructure with 100 k-points will take 50 days.<br>
<br>
<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><span class="">
<br>
Temuujin<br>
<br>
<br>
<br>
<br>
Everything what can go wrong is wrong.<br>
<br>
Did you "look" at your structure (xcrysden)? It shows 5 thin slabs with 5 vacuum regions between them ??? Is this the model you want to simulate ? Then: You cannot simply<br>
ignore all previous steps (and their error messages).<br>
<br>
x nn complains about overlapping spheres and gives warnings:<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
WARNING: ityp not equal. PLEASE CHECK outputnn-file<br>
<br>
x sgroup would reduce the structure (most likely to ONE slab+vacuum)<br>
<br>
x symmetry: look into case.outputs: There are lots of error messages ..<br>
<br>
You ignored everything until dstart finally stops .....<br>
<br>
On 04/01/2015 09:10 AM, bayarr temuujin wrote:<br>
<br>
Hello Wien2k users,<br>
<br>
I am trying to calculate thin film supercell but i ran into dstart<br>
problem. The problem:<br>
Error in DSTART<br>
'ROTDEF' - no symmetry operation found.<br>
'ROTDEF' - for jatom, index 1 2<br>
'ROTDEF' - atomposition of jatom 0.0000000 0.2500000 0.0731879<br>
'ROTDEF' - atomposition of index 0.0000000 0.7500000 0.0104554<br>
<br>
I am attaching structure file. In my opinion structure seems good and x<br>
symmetry showed no error but here it says no symmetry operation found.<br>
I hope i will get positive answers<br>
Temuujin Bayaraa<br>
<br>
<br>
<br>
<br></span>
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</blockquote>
<br>
-- <br>
------------------------------<u></u>-----------<br>
Peter Blaha<br>
Inst. Materials Chemistry, TU Vienna<br>
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</blockquote></div><br></div>